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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-09-22 18:34:54 UTC

HMDB ID

HMDB0000841

Secondary Accession Numbers

HMDB00841

Metabolite Identification

Common Name

N-Acetylgalactosamine 6-sulfate

Description

N-Acetylgalactosamine 6-sulfate is found in keratan sulfate and chondroitin 6-sulfate. PMID: 12489154 . Morquio syndrome is caused by an abnormal accumulation of mucopolysaccharides - in this case, keratan sulfate - in the body. Keratan sulfate is excreted in urine. The symptoms vary from patient to patient, and may include hearing loss, cataracts, skeletal dysplasia, spinal instability, and minor respiratory issues, among others. Two forms are recognized, type A and type B. Type A is a deficiency of the enzyme N-acetylgalactosamine-6-sulfate sulfatase. (Wikipedia).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0000841
     RDKit          3D
N-Acetylgalactosamine 6-sulfate
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.5304    0.4052   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    0.7396   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.8780   -1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -0.2249   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    0.0046   -0.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3527   -0.8466   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.7448   -2.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   -0.0679    0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3171    0.9827    1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    0.0656    0.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0125    1.1925   -0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -1.1695    0.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5325   -1.6912   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -0.9421    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.0601   -0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185    0.2692    0.5605 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7956    0.9517   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -0.9455    1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102    1.3858    1.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    0.4264   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815    1.1450    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -0.6368    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627   -1.1688   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    1.0723   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.7011   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -1.0034    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    0.7011    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    0.3904    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    0.9877   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -1.9574    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -2.3149   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.4658    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -1.8734    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254    2.0449    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  6
  6 25  1  0
  8 26  1  1
  9 27  1  0
 10 28  1  1
 11 29  1  0
 12 30  1  1
 13 31  1  0
 14 32  1  0
 14 33  1  0
 19 34  1  0
M  END

N-Acetylgalactosamine 6-sulfate.mol
  Mrv0541 02231218462D          

 19 18  0  0  0  0            999 V2000
    0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 12  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000841

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO9S/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H,15,16,17)/t5-,6+,7+,8-/m0/s1

> <INCHI_KEY>
NHZWETQZLORZIR-OSMVPFSASA-N

> <FORMULA>
C8H15NO9S

> <MOLECULAR_WEIGHT>
301.271

> <EXACT_MASS>
301.046751773

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.164614568002378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-5.664015279473254

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.394722652512176

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0357731565064157

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0977792585821002

> <JCHEM_POLAR_SURFACE_AREA>
170.45999999999995

> <JCHEM_REFRACTIVITY>
58.438700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000841
     RDKit          3D
N-Acetylgalactosamine 6-sulfate
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.5304    0.4052   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    0.7396   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.8780   -1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -0.2249   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    0.0046   -0.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3527   -0.8466   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.7448   -2.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   -0.0679    0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3171    0.9827    1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    0.0656    0.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0125    1.1925   -0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -1.1695    0.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5325   -1.6912   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -0.9421    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.0601   -0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185    0.2692    0.5605 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7956    0.9517   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -0.9455    1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102    1.3858    1.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    0.4264   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815    1.1450    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -0.6368    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627   -1.1688   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    1.0723   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.7011   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -1.0034    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    0.7011    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    0.3904    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    0.9877   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -1.9574    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -2.3149   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.4658    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -1.8734    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254    2.0449    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  6
  6 25  1  0
  8 26  1  1
  9 27  1  0
 10 28  1  1
 11 29  1  0
 12 30  1  1
 13 31  1  0
 14 32  1  0
 14 33  1  0
 19 34  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: N-Acetylgalactosamine 6-sulfate.mol               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.667   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.334   1.155   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.001  -1.155   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.334  -1.925   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.667  -1.925   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.667  -3.465   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.667  -1.155   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.001  -1.925   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.667   2.695   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.334   2.695   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.668   3.465   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.001   3.465   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      -3.334   0.385   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      -2.564  -0.949   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.104   1.719   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.001   1.155   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.668  -0.385   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   12                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   18                                                       
CONECT   11    1                                                            
CONECT   12   13   14    3                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   16   17   18   19                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   10                                                       
CONECT   19   15                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0000841
HETATM    1  C1  UNL     1       5.530   0.405  -0.226  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.140   0.740  -0.588  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.869   1.878  -1.005  1.00  0.00           O  
HETATM    4  N1  UNL     1       3.131  -0.225  -0.459  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.730   0.005  -0.794  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.353  -0.847  -1.900  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.122  -1.745  -2.271  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.882  -0.068   0.442  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.317   0.983   1.317  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.585   0.066   0.284  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.013   1.193  -0.395  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.383  -1.170   0.119  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.532  -1.691  -1.127  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.759  -0.942   0.756  1.00  0.00           C  
HETATM   15  O6  UNL     1      -3.504  -0.060  -0.017  1.00  0.00           O  
HETATM   16  S1  UNL     1      -5.019   0.269   0.561  1.00  0.00           S  
HETATM   17  O7  UNL     1      -5.796   0.952  -0.563  1.00  0.00           O  
HETATM   18  O8  UNL     1      -5.778  -0.946   1.021  1.00  0.00           O  
HETATM   19  O9  UNL     1      -4.910   1.386   1.805  1.00  0.00           O  
HETATM   20  H1  UNL     1       6.158   0.426  -1.168  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.981   1.145   0.451  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.591  -0.637   0.205  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.363  -1.169  -0.105  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.691   1.072  -1.152  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.407  -0.701  -2.409  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.121  -1.003   0.978  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.001   0.701   2.211  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.910   0.390   1.399  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.481   0.988  -1.233  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.907  -1.957   0.776  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.280  -2.315  -1.211  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.589  -0.466   1.741  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.318  -1.873   0.869  1.00  0.00           H  
HETATM   34  H15 UNL     1      -5.625   2.045   1.692  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5   23
CONECT    5    6    8   24
CONECT    6    7    7   25
CONECT    8    9   10   26
CONECT    9   27
CONECT   10   11   12   28
CONECT   11   29
CONECT   12   13   14   30
CONECT   13   31
CONECT   14   15   32   33
CONECT   15   16
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   34
END

HMDB0000841
     RDKit          3D
N-Acetylgalactosamine 6-sulfate
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.5304    0.4052   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    0.7396   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.8780   -1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -0.2249   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    0.0046   -0.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3527   -0.8466   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.7448   -2.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   -0.0679    0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3171    0.9827    1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    0.0656    0.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0125    1.1925   -0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -1.1695    0.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5325   -1.6912   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -0.9421    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.0601   -0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185    0.2692    0.5605 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7956    0.9517   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -0.9455    1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102    1.3858    1.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    0.4264   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815    1.1450    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -0.6368    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627   -1.1688   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    1.0723   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.7011   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -1.0034    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    0.7011    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    0.3904    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    0.9877   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -1.9574    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -2.3149   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.4658    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -1.8734    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254    2.0449    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  6
  6 25  1  0
  8 26  1  1
  9 27  1  0
 10 28  1  1
 11 29  1  0
 12 30  1  1
 13 31  1  0
 14 32  1  0
 14 33  1  0
 19 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Acetylgalactosamine 6-sulfuric acid	Generator
N-Acetylgalactosamine 6-sulphate	Generator
N-Acetylgalactosamine 6-sulphuric acid	Generator
N-Acetyl-chondrosamine 6-(hydrogen sulfate)	HMDB
N-Acetyl-chondrosamine 6-(hydrogen sulphate)	HMDB
Nag-6-S	HMDB
N-[(2R,3R,4R,5R)-3,4,5-Trihydroxy-1-oxo-6-(sulfooxy)hexan-2-yl]ethanimidate	HMDB
N-[(2R,3R,4R,5R)-3,4,5-Trihydroxy-1-oxo-6-(sulphooxy)hexan-2-yl]ethanimidate	HMDB
N-[(2R,3R,4R,5R)-3,4,5-Trihydroxy-1-oxo-6-(sulphooxy)hexan-2-yl]ethanimidic acid	HMDB
N-Acetylgalactosamine 6-sulfate	MeSH

Chemical Formula

C₈H₁₅NO₉S

Average Molecular Weight

301.271

Monoisotopic Molecular Weight

301.046751773

IUPAC Name

{[(2R,3R,4R,5R)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl]oxy}sulfonic acid

Traditional Name

[(2R,3R,4R,5R)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl]oxysulfonic acid

CAS Registry Number

10357-00-3

SMILES

CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(O)(=O)=O

InChI Identifier

InChI=1S/C8H15NO9S/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H,15,16,17)/t5-,6+,7+,8-/m0/s1

InChI Key

NHZWETQZLORZIR-OSMVPFSASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharide sulfates. These are monosaccharides that contain a sulfate group linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide sulfates

Alternative Parents

Substituents

Monosaccharide sulfate
Amino saccharide
Beta-hydroxy aldehyde
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Acetamide
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Polyol
Carboxylic acid derivative
Aldehyde
Organonitrogen compound
Organopnictogen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0000841)

Source

Endogenous

Endogenous (HMDB: HMDB0000841)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	18.9 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-5.7	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	58.44 m³·mol⁻¹	ChemAxon
Polarizability	26.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	168.514	31661259
DarkChem	[M-H]-	160.136	31661259
AllCCS	[M+H]+	164.001	32859911
AllCCS	[M-H]-	158.284	32859911
DeepCCS	[M+H]+	169.554	30932474
DeepCCS	[M-H]-	167.158	30932474
DeepCCS	[M-2H]-	200.707	30932474
DeepCCS	[M+Na]+	175.923	30932474
AllCCS	[M+H]+	164.0	32859911
AllCCS	[M+H-H2O]+	161.0	32859911
AllCCS	[M+NH4]+	166.8	32859911
AllCCS	[M+Na]+	167.6	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	158.6	32859911
AllCCS	[M+HCOO]-	159.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylgalactosamine 6-sulfate	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(O)(=O)=O	4378.4	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(O)(=O)=O	1756.8	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(O)(=O)=O	2682.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylgalactosamine 6-sulfate,1TMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O	2284.4	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,1TMS,isomer #2	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O	2308.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,1TMS,isomer #3	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C	2299.4	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,1TMS,isomer #4	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C	2379.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,1TMS,isomer #5	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O	2476.4	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,1TMS,isomer #6	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C	2385.2	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O	2353.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #10	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2425.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #11	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C	2496.0	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #12	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2422.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #13	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C	2565.2	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #14	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2450.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #15	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C	2567.9	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #2	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C	2339.9	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #3	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C	2407.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #4	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O	2488.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #5	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C	2386.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #6	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C	2351.2	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #7	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C	2424.2	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #8	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O	2499.4	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TMS,isomer #9	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C	2426.0	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C	2409.9	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #10	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C	2560.6	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #11	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2463.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #12	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C	2536.7	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #13	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2452.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #14	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C	2592.9	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #15	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2470.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #16	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C	2598.0	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #17	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2600.0	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #18	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2470.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #19	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2585.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #2	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C	2464.9	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #20	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2608.4	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #3	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O	2539.4	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #4	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C	2437.7	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #5	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2457.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #6	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C	2536.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #7	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2431.9	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #8	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C	2598.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TMS,isomer #9	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2449.4	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2500.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2914.3	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3245.4	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #10	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2614.2	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #10	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2959.9	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #10	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	3516.4	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #11	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2618.4	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #11	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2895.0	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #11	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3601.3	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #12	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2486.2	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #12	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2963.0	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #12	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3349.6	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #13	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2609.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #13	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2982.3	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #13	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	3667.1	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #14	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2639.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #14	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2958.1	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #14	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	3512.8	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #15	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2627.0	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #15	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2948.3	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #15	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3578.0	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #2	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C	2571.0	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #2	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C	2922.8	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #2	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C	3732.8	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #3	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2467.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #3	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2975.6	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #3	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	3305.5	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #4	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C	2629.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #4	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C	2913.2	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #4	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C	3566.4	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #5	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2477.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #5	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2978.0	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #5	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	3211.2	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C	2595.6	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C	2982.8	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C	3577.7	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #7	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2622.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #7	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2903.6	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #7	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3598.9	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #8	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2478.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #8	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2964.5	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #8	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3247.8	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #9	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2594.0	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #9	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2976.7	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TMS,isomer #9	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	3611.5	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #1	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	2615.6	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #1	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3011.4	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #1	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C	3375.6	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #2	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2502.7	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #2	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3090.9	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #2	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3007.1	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #3	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2600.7	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #3	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	3038.8	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #3	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C)[Si](C)(C)C	3304.6	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #4	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	2623.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #4	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	3078.6	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #4	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C)[Si](C)(C)C	3236.2	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #5	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2627.0	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #5	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3063.7	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #5	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3263.1	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2637.2	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3067.1	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3311.9	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,6TMS,isomer #1	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2629.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,6TMS,isomer #1	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3171.9	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,6TMS,isomer #1	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3086.2	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,1TBDMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O	2509.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,1TBDMS,isomer #2	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O	2542.0	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,1TBDMS,isomer #3	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C	2533.6	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,1TBDMS,isomer #4	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C	2628.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,1TBDMS,isomer #5	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O	2705.9	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,1TBDMS,isomer #6	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C(C)(C)C	2646.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O	2798.0	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #10	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2878.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #11	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C	2914.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #12	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2886.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #13	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C	3010.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #14	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2927.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #15	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3010.9	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #2	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C	2796.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #3	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C	2878.2	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #4	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O	2929.9	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #5	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C(C)(C)C	2861.2	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #6	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C	2806.6	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #7	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C	2882.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #8	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O	2930.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,2TBDMS,isomer #9	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C(C)(C)C	2901.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C	3089.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #10	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3196.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #11	CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3146.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #12	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C	3191.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #13	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3143.7	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #14	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C	3245.2	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #15	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3171.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #16	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3229.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #17	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3241.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #18	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3161.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #19	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3215.7	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #2	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C	3139.4	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #20	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3242.4	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #3	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O	3187.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #4	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3119.6	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #5	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3138.6	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #6	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C	3191.6	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #7	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3117.0	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #8	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C	3260.9	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,3TBDMS,isomer #9	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3137.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3395.7	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3975.8	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3400.6	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #10	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3449.2	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #10	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4009.3	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #10	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3629.5	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #11	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3472.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #11	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3944.0	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #11	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3704.4	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #12	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3406.4	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #12	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4020.1	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #12	CC(=O)N([C@@H](C=O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3476.7	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #13	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3450.0	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #13	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3952.1	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #13	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3723.8	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #14	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3473.7	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #14	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4001.0	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #14	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3636.2	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #15	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3455.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #15	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3988.5	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #15	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3680.9	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #2	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C	3447.0	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #2	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C	3906.7	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #2	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C	3782.4	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #3	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3366.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #3	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3972.5	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #3	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3455.9	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #4	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C	3471.8	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #4	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C	3968.5	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #4	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C	3683.6	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #5	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3377.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #5	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4040.2	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #5	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3384.1	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3438.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3962.9	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O)[Si](C)(C)C(C)(C)C	3654.9	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #7	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3480.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #7	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3953.6	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #7	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3703.1	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #8	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3369.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #8	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4024.0	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #8	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3406.2	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #9	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3443.9	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #9	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3951.2	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,4TBDMS,isomer #9	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3678.1	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #1	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3708.4	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #1	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4257.6	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #1	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3578.9	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #2	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3603.5	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #2	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4340.6	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #2	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.3	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #3	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3679.3	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #3	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4148.4	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #3	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3531.2	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #4	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3681.2	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #4	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4317.1	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #4	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3484.0	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #5	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3683.1	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #5	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4299.4	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #5	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3499.7	Standard polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3686.4	Semi standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4301.0	Standard non polar	33892256
N-Acetylgalactosamine 6-sulfate,5TBDMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3527.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-4930000000-3995205cfc86e324a9e0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (3 TMS) - 70eV, Positive	splash10-03xr-6679430000-092e8c1002aa5cf900f1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 6-sulfate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 6-sulfate 10V, Positive-QTOF	splash10-0uec-2496000000-96d63298ebd1e32237c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 6-sulfate 20V, Positive-QTOF	splash10-0zfr-8910000000-5568627b80a529b392e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 6-sulfate 40V, Positive-QTOF	splash10-06r7-9500000000-48ef9d68c6da00796d65	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 6-sulfate 10V, Negative-QTOF	splash10-1159-0921000000-71152529ad1ded1d5361	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 6-sulfate 20V, Negative-QTOF	splash10-0pba-4910000000-cf50abbc7698ce6c52ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 6-sulfate 40V, Negative-QTOF	splash10-0a5c-9400000000-9dcf49e83939f8b39deb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 6-sulfate 10V, Positive-QTOF	splash10-0ue9-0942000000-a601e7eda15b712d2174	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 6-sulfate 20V, Positive-QTOF	splash10-0udi-3900000000-31f86402ac2cedefc6cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 6-sulfate 40V, Positive-QTOF	splash10-0udj-9300000000-caf200bac62db11fd285	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 6-sulfate 10V, Negative-QTOF	splash10-0uxs-5945000000-fe7324f6d560f56aa7de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 6-sulfate 20V, Negative-QTOF	splash10-0002-9400000000-a89e6a5b374abd7f5e9c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 6-sulfate 40V, Negative-QTOF	splash10-052b-9200000000-7f7930f002365d4143aa	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022274

KNApSAcK ID

Not Available

Chemspider ID

167877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5804

PubChem Compound

193456

PDB ID

Not Available

ChEBI ID

165235

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Chambers WH, Oeltmann TN: The effects of hexose 6-O-sulfate esters on human natural killer cell lytic function. J Immunol. 1986 Sep 1;137(5):1469-74. [PubMed:3462244 ]
Eliakim R, Gilead L, Ligumsky M, Okon E, Rachmilewitz D, Razin E: Histamine and chondroitin sulfate E proteoglycan released by cultured human colonic mucosa: indication for possible presence of E mast cells. Proc Natl Acad Sci U S A. 1986 Jan;83(2):461-4. [PubMed:2417244 ]
Sobue M, Takeuchi J, Fukatsu T, Nagasaka T, Nakashima N, Ogura T, Katoh T, Yoshida K: Immunohistochemical techniques for detection of dermatan sulfate proteoglycan in tissue sections. Stain Technol. 1989 Jan;64(1):43-7. [PubMed:2741184 ]
Yutaka T, Okada S, Kato T, Inui K, Yabuuhi H: Galactose 6-sulfate sulfatase activity in Morquio syndrome. Clin Chim Acta. 1982 Jul 1;122(2):169-80. [PubMed:6809361 ]
Yutaka T, Okada S, Kato T, Inui K, Yabuuchi H: Properties of sulfatases in cultured skin fibroblasts of multiple sulfatase deficient patients. Clin Genet. 1981 Oct;20(4):296-303. [PubMed:7333023 ]
Yamakoshi Y, Hu JC, Liu S, Sun X, Zhang C, Oida S, Fukae M, Simmer JP: Porcine N-acetylgalactosamine 6-sulfatase (GALNS) cDNA sequence and expression in developing teeth. Connect Tissue Res. 2002;43(2-3):167-75. [PubMed:12489154 ]

Showing metabocard for N-Acetylgalactosamine 6-sulfate (HMDB0000841)

MOL for HMDB0000841 (N-Acetylgalactosamine 6-sulfate)

3D MOL for HMDB0000841 (N-Acetylgalactosamine 6-sulfate)

3D SDF for HMDB0000841 (N-Acetylgalactosamine 6-sulfate)

3D-SDF for HMDB0000841 (N-Acetylgalactosamine 6-sulfate)

PDB for HMDB0000841 (N-Acetylgalactosamine 6-sulfate)

3D PDB for HMDB0000841 (N-Acetylgalactosamine 6-sulfate)

SMILES for HMDB0000841 (N-Acetylgalactosamine 6-sulfate)

INCHI for HMDB0000841 (N-Acetylgalactosamine 6-sulfate)

Structure for HMDB0000841 (N-Acetylgalactosamine 6-sulfate)

3D Structure for HMDB0000841 (N-Acetylgalactosamine 6-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra